期刊
JOURNAL OF CHROMATOGRAPHY A
卷 1204, 期 1, 页码 20-27出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chroma.2008.07.038
关键词
molecular simulation; reversed-phase liquid chromatography; bonding density; retention mechanism
资金
- National Science Foundation [CHE-0718383]
Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2 mu mol/m(2)) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density. (c) 2008 Elsevier B.V. All rights reserved.
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